5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one

C13H15ClN4O — CID 164628030

IUPAC5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one
SMILESCCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
InChIInChI=1S/C13H15ClN4O/c1-2-18-13(19)12(14)11(8-16-18)17-10-5-3-9(7-15)4-6-10/h3-6,8,17H,2,7,15H2,1H3
InChIKeyLYMIUODDCXRSOF-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.12
Rot. Bonds4

About 5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one

5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one (PubChem CID 164628030) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one
PubChem CID164628030
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one
SMILESCCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
InChIInChI=1S/C13H15ClN4O/c1-2-18-13(19)12(14)11(8-16-18)17-10-5-3-9(7-15)4-6-10/h3-6,8,17H,2,7,15H2,1H3
InChIKeyLYMIUODDCXRSOF-UHFFFAOYSA-N
XLogP2.12
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one?
The IUPAC name of 5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one (CID 164628030) is 5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one.
What is the SMILES notation for 5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one?
The canonical SMILES for 5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one is CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O.
What is the InChIKey of 5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one?
The InChIKey is LYMIUODDCXRSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-2-18-13(19)12(14)11(8-16-18)17-10-5-3-9(7-15)4-6-10/h3-6,8,17H,2,7,15H2,1H3.
What are the key properties of 5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one?
5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one has a molecular weight of 278.74 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)anilino]-4-chloro-2-ethylpyridazin-3-one is sourced from PubChem (CID 164628030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).